(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C20H20O3S — CID 102418381

IUPAC(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=C(S(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C20H20O3S/c1-11-4-8-15(9-5-11)24(23)18-12(2)19(22)20(3)14-7-6-13(10-14)16(20)17(18)21/h4-9,13-14,16H,10H2,1-3H3/t13-,14+,16+,20+,24?/m1/s1
InChIKeyHDCFUDOYAXGBFR-FPXIAVFWSA-N
MW340.44 g/mol
LogP3.36
Rot. Bonds2

About (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 102418381) has the molecular formula C20H20O3S and a molecular weight of 340.44 g/mol. Its IUPAC name is (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID102418381
Molecular FormulaC20H20O3S
Molecular Weight340.44 g/mol
Exact Mass340.11
IUPAC Name(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCC1=C(S(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O
InChIInChI=1S/C20H20O3S/c1-11-4-8-15(9-5-11)24(23)18-12(2)19(22)20(3)14-7-6-13(10-14)16(20)17(18)21/h4-9,13-14,16H,10H2,1-3H3/t13-,14+,16+,20+,24?/m1/s1
InChIKeyHDCFUDOYAXGBFR-FPXIAVFWSA-N
XLogP3.36
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,7S,8S)-4-methoxy-2-(4-methylphenyl)sulfinyl-5-propan-2-yltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 100968737
(1S,8R)-4,5-dimethoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 11459300
(1S,2S,11R,12R)-5-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
CID 10091915
(1S,2S,11R,12R)-8-methoxy-2-[(S)-(4-methylphenyl)sulfinyl]tetracyclo[10.2.1.02,11.04,9]pentadeca-4(9),5,7,13-tetraene-3,10-dione
CID 10023425
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
ethane;1-methyl-4-(4-methylphenyl)sulfinylbenzene
CID 91610736
(4aR,8aS)-2-chloro-6,7-dimethyl-3-[(S)-(4-methylphenyl)sulfinyl]-4a,5,8,8a-tetrahydronaphthalene-1,4-dione
CID 134980841
(1R,4S)-2-[(S)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hepta-2,5-diene
CID 51012800
(1R,2R,3R,4S)-2-benzyl-3-[(R)-(4-methylphenyl)sulfinyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 10499089
(1R,2S,6S,7S)-4-(3-chloro-4-methylphenyl)-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7099604
(1R,2S,6S,7R)-4-benzyl-2-methyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23308446
(1S,2S,6R,7R)-2-methyl-4-(1,2,4-triazol-4-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 1308998

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 102418381) is (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is CC1=C(S(=O)c2ccc(C)cc2)C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@]2(C)C1=O.
What is the InChIKey of (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is HDCFUDOYAXGBFR-FPXIAVFWSA-N. The full InChI is InChI=1S/C20H20O3S/c1-11-4-8-15(9-5-11)24(23)18-12(2)19(22)20(3)14-7-6-13(10-14)16(20)17(18)21/h4-9,13-14,16H,10H2,1-3H3/t13-,14+,16+,20+,24?/m1/s1.
What are the key properties of (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 340.44 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,8S)-2,4-dimethyl-5-(4-methylphenyl)sulfinyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 102418381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).